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1-Bromo-3-Methoxypropane
CAS: 36865-41-5 | C4H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36865-41-5
Molecular Formula:
C4H9BrO
Molecular Mass:
153.02 g/mol
Names and Synonyms:
1-Bromo-3-Methoxypropane
Propane, 1-bromo-3-methoxy-
Ether, 3-bromopropyl methyl
1-Bromo-3-methoxypropane
3-Methoxy-1-bromopropane
3-Methoxypropyl bromide
3-Bromopropyl methyl ether
3-Bromo-1-methoxypropane
1-Methoxy-3-bromopropane
Identifiers:
SMILES:
COCCCBr
InChI:
InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3
Key Properties
Boiling Point
132-133 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.02 g/mol | CAS Common Chemistry |
| 153.019 g/mol | RDKit | |
| 151.983677008 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3592 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 132-133 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CEVMYGZHEJSOHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-methoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4178 | RDKit |
| Molar Refractivity | 30.28699999999999 | RDKit |
